Information card for entry 4022514

Structure parameters

• Chemical name: 5,5'-Dibromo-3,4:3',4'-bis(bicyclo[2.2.2]octano)- 2,2'-bithiophene
• Formula: C20 H20 Br2 S2
• Calculated formula: C20 H20 Br2 S2
• SMILES: Brc1sc(c2C3CCC(c12)CC3)c1sc(Br)c2c1C1CCC2CC1
• Title of publication: Synthesis and Properties of Novel Oligothiophenes Surrounded by Bicyclo[2.2.2]octene Frameworks
• Authors of publication: Atsushi Wakamiya; Daisuke Yamazaki; Tohru Nishinaga; Toshikazu Kitagawa; Koichi Komatsu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8305 - 8314
• a: 8.5907 ± 0.0018 Å
• b: 9.505 ± 0.002 Å
• c: 12.059 ± 0.003 Å
• α: 93.242 ± 0.004°
• β: 107.154 ± 0.004°
• γ: 102.644 ± 0.004°
• Cell volume: 910.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No